Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10983870

Structure

InChI Key QVQPCJZXIIWKBT-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=O)C2=CN=C(N=C2N(CC)C1)OC
InChI
InChI=1/C13H17N3O4/c1-4-16-7-9(12(18)20-5-2)10(17)8-6-14-13(19-3)15-11(8)16/h6,9H,4-5,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O4
Molecular Weight 279.12
AlogP 0.69
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 81.62
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 65269-20-7
NORMAN SUSDAT
PubChem 6455087